2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 362672
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-19(14(3)25)13(2)24(21-12)11-18(26)23(4)10-16-8-17(22-27-16)15-6-5-7-20-9-15/h5-9H,10-11H2,1-4H3
• InChIKey: GFSBTWBZJQYSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21596362
• LogD (pH = 7.4): 0.23228782
• Log P: 0.23250061
• 摩尔折射率: 111.345 cm^3
• 极化性: 38.620907 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.34
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6